ACCESSION: MSBNK-Eawag-EQ332505
RECORD_TITLE: Epinephrine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3325
CH$NAME: Epinephrine
CH$NAME: 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H13NO3
CH$EXACT_MASS: 183.08954
CH$SMILES: CNC[C@@H](C1=CC(=C(C=C1)O)O)O
CH$IUPAC: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
CH$LINK: CAS
51-43-4
CH$LINK: KEGG
C00788
CH$LINK: PUBCHEM
CID:5816
CH$LINK: INCHIKEY
UCTWMZQNUQWSLP-VIFPVBQESA-N
CH$LINK: CHEMSPIDER
5611
CH$LINK: COMPTOX
DTXSID5022986
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 166.0863
MS$FOCUSED_ION: PRECURSOR_M/Z 184.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0ab9-3900000000-683ba244d13e2d75c306
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
56.0496 C3H6N+ 1 56.0495 1.51
57.0574 C3H7N+ 1 57.0573 1.39
58.0652 C3H8N+ 1 58.0651 0.94
63.0229 C5H3+ 1 63.0229 0.06
65.0386 C5H5+ 1 65.0386 -0.1
67.0417 C4H5N+ 1 67.0417 0.59
67.0543 C5H7+ 1 67.0542 0.65
68.0495 C4H6N+ 1 68.0495 0.65
70.0288 C3H4NO+ 1 70.0287 0.43
72.0443 C3H6NO+ 1 72.0444 -0.97
77.0386 C6H5+ 1 77.0386 -0.09
78.0464 C6H6+ 1 78.0464 0.62
79.0542 C6H7+ 1 79.0542 0.3
80.0495 C5H6N+ 1 80.0495 0.18
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.04
82.0651 C5H8N+ 1 82.0651 0.05
89.0387 C7H5+ 1 89.0386 1.39
91.0542 C7H7+ 1 91.0542 0.15
92.0259 C6H4O+ 1 92.0257 2.54
92.0495 C6H6N+ 1 92.0495 0.16
93.0572 C6H7N+ 1 93.0573 -0.65
93.0699 C7H9+ 1 93.0699 0.36
94.0288 C5H4NO+ 1 94.0287 0.1
94.0651 C6H8N+ 1 94.0651 0.05
95.0491 C6H7O+ 1 95.0491 0.09
95.0729 C6H9N+ 1 95.073 -0.43
96.0443 C5H6NO+ 1 96.0444 -0.52
96.0809 C6H10N+ 1 96.0808 0.88
97.0649 C6H9O+ 1 97.0648 0.6
103.0543 C8H7+ 1 103.0542 0.61
104.0495 C7H6N+ 1 104.0495 0.33
105.0336 C7H5O+ 1 105.0335 0.56
105.0448 C6H5N2+ 1 105.0447 0.72
105.0573 C7H7N+ 1 105.0573 0.47
106.0414 C7H6O+ 1 106.0413 0.79
106.0653 C7H8N+ 1 106.0651 1.45
107.0492 C7H7O+ 1 107.0491 0.46
108.0444 C6H6NO+ 1 108.0444 -0.09
108.0569 C7H8O+ 1 108.057 -0.52
109.0284 C6H5O2+ 1 109.0284 0.31
109.0648 C7H9O+ 1 109.0648 0.45
110.0363 C6H6O2+ 1 110.0362 0.36
110.06 C6H8NO+ 1 110.06 -0.46
111.0439 C6H7O2+ 1 111.0441 -0.95
117.0335 C8H5O+ 1 117.0335 -0.01
118.0652 C8H8N+ 1 118.0651 0.97
119.0492 C8H7O+ 1 119.0491 0.33
119.0729 C8H9N+ 1 119.073 -0.43
120.0808 C8H10N+ 1 120.0808 0.29
121.0648 C8H9O+ 1 121.0648 0.15
122.0601 C7H8NO+ 1 122.06 0.73
123.0441 C7H7O2+ 1 123.0441 0.03
123.0678 C7H9NO+ 1 123.0679 -0.45
124.0519 C7H8O2+ 1 124.0519 0.32
125.0598 C7H9O2+ 1 125.0597 0.43
130.0653 C9H8N+ 1 130.0651 1.19
131.0492 C9H7O+ 1 131.0491 0.75
131.0729 C9H9N+ 1 131.073 -0.69
132.0445 C8H6NO+ 1 132.0444 0.45
132.0807 C9H10N+ 1 132.0808 -0.57
133.0522 C8H7NO+ 1 133.0522 0.19
134.0364 C8H6O2+ 1 134.0362 1.19
134.0601 C8H8NO+ 1 134.06 0.45
135.044 C8H7O2+ 1 135.0441 -0.12
136.0393 C7H6NO2+ 1 136.0393 0.18
136.052 C8H8O2+ 1 136.0519 0.65
137.0597 C8H9O2+ 1 137.0597 -0.12
138.0912 C8H12NO+ 1 138.0913 -1.23
146.0601 C9H8NO+ 1 146.06 0.68
147.0677 C9H9NO+ 1 147.0679 -1.26
148.0758 C9H10NO+ 1 148.0757 0.47
149.0836 C9H11NO+ 1 149.0835 0.63
150.055 C8H8NO2+ 1 150.055 0.57
151.0628 C8H9NO2+ 1 151.0628 0.46
165.0784 C9H11NO2+ 1 165.0784 -0.24
166.0864 C9H12NO2+ 1 166.0863 0.57
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
50.0151 32370.7 1
56.0496 459456.7 24
57.0574 3277518 175
58.0652 1619537.9 86
63.0229 20033.3 1
65.0386 242065 12
67.0417 131334.5 7
67.0543 124024.8 6
68.0495 226398.1 12
70.0288 149518.7 7
72.0443 36413.7 1
77.0386 775525.2 41
78.0464 406786.6 21
79.0542 5227916 279
80.0495 1221131.6 65
81.0335 1634717.5 87
81.0699 113223.4 6
82.0651 21719 1
89.0387 292487.4 15
91.0542 3642220 194
92.0259 23829.1 1
92.0495 41750.7 2
93.0572 103010.4 5
93.0699 465646.3 24
94.0288 199148.2 10
94.0651 647760.5 34
95.0491 2133719.2 114
95.0729 339711.5 18
96.0443 45274.3 2
96.0809 36417 1
97.0649 118245 6
103.0543 802160.4 42
104.0495 286107.8 15
105.0336 297383.1 15
105.0448 867795.1 46
105.0573 908293.2 48
106.0414 405048.9 21
106.0653 209247.3 11
107.0492 18671772 999
108.0444 392774.2 21
108.0569 27572 1
109.0284 1958035 104
109.0648 127825.6 6
110.0363 715862.1 38
110.06 96604.3 5
111.0439 31731 1
117.0335 102303 5
118.0652 324456.5 17
119.0492 935529.3 50
119.0729 121375.1 6
120.0808 6184441 330
121.0648 283216.3 15
122.0601 524305.1 28
123.0441 7515788 402
123.0678 680293.6 36
124.0519 808558.9 43
125.0598 207684.4 11
130.0653 290823 15
131.0492 282278.2 15
131.0729 154684 8
132.0445 341372.4 18
132.0807 44737.2 2
133.0522 2501562.2 133
134.0364 443632.1 23
134.0601 1451734.6 77
135.044 1670169.4 89
136.0393 177862 9
136.052 102695.7 5
137.0597 637665.1 34
138.0912 79316.2 4
146.0601 732005.2 39
147.0677 186159.8 9
148.0758 3994952.5 213
149.0836 705330.3 37
150.055 808073.8 43
151.0628 7725913.5 413
165.0784 192109.4 10
166.0864 1301393.2 69
//
